2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C52H31N3OS — CID 146491470

About 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146491470) has the molecular formula C52H31N3OS and a molecular weight of 745.91 g/mol. Its IUPAC name is 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 146491470
• Molecular Formula: C52H31N3OS
• Molecular Weight: 745.91 g/mol
• Exact Mass: 745.22
• IUPAC Name: 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C1=Cc2c(ccc3c2c2c4ccccc4ccc2n3-c2ccc3c(c2)oc2cccc(-c4nc(-c5ccc6ccccc6c5)c5sc6ccccc6c5n4)c23)CC1
• InChI: InChI=1S/C52H31N3OS/c1-2-13-33-28-34(21-20-30(33)10-1)49-51-50(39-16-7-8-19-45(39)57-51)54-52(53-49)40-17-9-18-43-46(40)38-25-24-35(29-44(38)56-43)55-41-26-22-31-11-3-5-14-36(31)47(41)48-37-15-6-4-12-32(37)23-27-42(48)55/h1-3,5-11,13-29H,4,12H2
• InChIKey: BAEOIISGHAGESB-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.91
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 146491470) is 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is C1=Cc2c(ccc3c2c2c4ccccc4ccc2n3-c2ccc3c(c2)oc2cccc(-c4nc(-c5ccc6ccccc6c5)c5sc6ccccc6c5n4)c23)CC1.

What is the InChIKey of 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is BAEOIISGHAGESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-2-13-33-28-34(21-20-30(33)10-1)49-51-50(39-16-7-8-19-45(39)57-51)54-52(53-49)40-17-9-18-43-46(40)38-25-24-35(29-44(38)56-43)55-41-26-22-31-11-3-5-14-36(31)47(41)48-37-15-6-4-12-32(37)23-27-42(48)55/h1-3,5-11,13-29H,4,12H2.

What are the key properties of 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?

2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 745.91 g/mol, XLogP of 14.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaen-12-yl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146491470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).